Molecule card · MolClass #21785

3382

3382: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21785
InChIKey: XEKMSEIDQMWTLK-KVZIAJEVSA-N
Canonical SMILES: COc3ccccc3(CCC(=O)N2CCCC2(C(=O)NCC1CCC(N)CC1))
Standard InChI: InChI=1S/C22H33N3O3/c1-28-20-7-3-2-5-17(20)10-13-21(26)25-14-4-6-19(25)22(27)24-15-16-8-11-18(23)12-9-16/h2-3,5,7,16,18-19H,4,6,8-15,23H2,1H3,(H,24,27)/t16?,18?,19-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[CH]NCC3CCCCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

2642#21072
3361#21766
3398#21800
3792#22167
4515#22857

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.961; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3382